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Efficient implementation of periodic boundary conditions in Monte Carlo simulation
Author(s) -
Shakhno Dzmitry V.,
Shakhno Aleh V.,
Paulechka Eugene
Publication year - 2019
Publication title -
journal of computational chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.907
H-Index - 188
eISSN - 1096-987X
pISSN - 0192-8651
DOI - 10.1002/jcc.25757
Subject(s) - monte carlo method , periodic boundary conditions , realization (probability) , dynamic monte carlo method , boundary (topology) , monte carlo molecular modeling , statistical physics , hybrid monte carlo , computer science , kinetic monte carlo , work (physics) , boundary value problem , computational science , mathematics , physics , markov chain monte carlo , mathematical analysis , thermodynamics , statistics
Determination of the shortest distances between particles is one of the most time‐consuming parts of molecular simulation by the Monte Carlo method. In this work, we demonstrate that the use of signed‐integer storage of coordinates in a scaled box allows one to skip multiple conditional statements in realization of periodic boundary conditions in cubic and rectangular boxes, which, in turn, increases the performance. Performance of the improved procedure was tested in NVT Monte Carlo simulations for liquid krypton and water. © 2018 Wiley Periodicals, Inc.